1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 474702
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN(CCOC)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCCN(CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H31N3O2/c1-21(10-11-25-2)16-20(24)23-14-18-8-9-19(15-23)22(13-18)12-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: UCBZBTWLIMYTRZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9433432
• LogD (pH = 7.4): 0.094136395
• Log P: 1.4032656
• 摩尔折射率: 101.2159 cm^3
• 极化性: 39.60672 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.89
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7